[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone

C23H24N4O2S — CID 20913696

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cnc(SC)nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C23H24N4O2S/c1-29-19-10-8-18(9-11-19)26-12-14-27(15-13-26)22(28)20-16-24-23(30-2)25-21(20)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3
InChIKeyCKNPZRZYKBUJJD-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.84
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone (PubChem CID 20913696) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone
PubChem CID20913696
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cnc(SC)nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C23H24N4O2S/c1-29-19-10-8-18(9-11-19)26-12-14-27(15-13-26)22(28)20-16-24-23(30-2)25-21(20)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3
InChIKeyCKNPZRZYKBUJJD-UHFFFAOYSA-N
XLogP3.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763166
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
CID 110649513
(1,5-dimethylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51310306
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 110390931
N-(2,5-dimethoxyphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
CID 20913648
[4-(4-methoxyphenyl)piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 18192931
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 17011323
[4-(4-fluorophenyl)piperazin-1-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 99635559

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone (CID 20913696) is [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone is COc1ccc(N2CCN(C(=O)c3cnc(SC)nc3-c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone?
The InChIKey is CKNPZRZYKBUJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-29-19-10-8-18(9-11-19)26-12-14-27(15-13-26)22(28)20-16-24-23(30-2)25-21(20)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone has a molecular weight of 420.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-4-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 20913696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).